5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one

C12H15NOS — CID 118210884

IUPAC5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one
SMILESC=C1CC(C)(C)CC(=O)C1c1cncs1
InChIInChI=1S/C12H15NOS/c1-8-4-12(2,3)5-9(14)11(8)10-6-13-7-15-10/h6-7,11H,1,4-5H2,2-3H3
InChIKeyKFLKMKDKCIZIRV-UHFFFAOYSA-N
MW221.32 g/mol
LogP3.17
Rot. Bonds1

About 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one

5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one (PubChem CID 118210884) has the molecular formula C12H15NOS and a molecular weight of 221.32 g/mol. Its IUPAC name is 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one.

Molecular Properties

Compound Name5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one
PubChem CID118210884
Molecular FormulaC12H15NOS
Molecular Weight221.32 g/mol
Exact Mass221.09
IUPAC Name5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one
SMILESC=C1CC(C)(C)CC(=O)C1c1cncs1
InChIInChI=1S/C12H15NOS/c1-8-4-12(2,3)5-9(14)11(8)10-6-13-7-15-10/h6-7,11H,1,4-5H2,2-3H3
InChIKeyKFLKMKDKCIZIRV-UHFFFAOYSA-N
XLogP3.17
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-fluoro-1,3-thiazol-5-yl)-2-(methyliminomethyl)cyclohexan-1-one
CID 156552537
1-[(1R,2S,6R)-1,2-dimethyl-6-(1,3-thiazol-5-ylmethyl)cyclohexyl]but-2-yn-1-one
CID 162402625
2-(1,3-Thiazol-5-yl)-1-[3-(trifluoromethyl)cyclohexyl]ethanone
CID 105126156
1-(4,4-Difluorocyclohexyl)-2-(1,3-thiazol-5-yl)ethanone
CID 105126185
(4,4-Dimethylcyclohexyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106782526
2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclohexan-1-one
CID 106784055
2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclopentan-1-one
CID 106784056
2-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cycloheptan-1-one
CID 106784057
3-[2-(Trifluoromethyl)-1,3-thiazol-5-yl]cyclohexan-1-one
CID 106784116
5-Methyl-2-[2-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-2-yl]cyclohexan-1-one
CID 106784129
2-(1,3-Thiazol-5-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
CID 113683659
2-(1,3-Thiazol-5-yl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 113683667

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The IUPAC name of 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one (CID 118210884) is 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one.
What is the SMILES notation for 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The canonical SMILES for 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one is C=C1CC(C)(C)CC(=O)C1c1cncs1.
What is the InChIKey of 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
The InChIKey is KFLKMKDKCIZIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NOS/c1-8-4-12(2,3)5-9(14)11(8)10-6-13-7-15-10/h6-7,11H,1,4-5H2,2-3H3.
What are the key properties of 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one?
5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one has a molecular weight of 221.32 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-3-methylidene-2-(1,3-thiazol-5-yl)cyclohexan-1-one is sourced from PubChem (CID 118210884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).